Theory of magnetic properties in QED environments: application to molecular aromaticity
arxiv(2024)
摘要
In this work, we present ab initio cavity QED methods which include
interactions with a static magnetic field and nuclear spin degrees of freedom
using different treatments of the quantum electromagnetic field. We derive
explicit expressions for QED-HF magnetizability, nuclear shielding, and
spin-spin coupling tensors. We apply this theory to explore the influence of
the cavity field on the magnetizability of saturated, unsaturated, and aromatic
hydrocarbons, showing the effects of different polarization orientations and
coupling strengths. We also examine how the cavity affects aromaticity
descriptors, such as the nucleus-independent chemical shift and magnetizability
exaltation. We employ these descriptors to study the trimerization reaction of
acetylene to benzene. We show how the optical cavity induces modifications in
the aromatic character of the transition state leading to variations in the
activation energy of the reaction. Our findings shed light on the effects
induced by the cavity on magnetic properties, especially in the context of
aromatic molecules, providing valuable insights into understanding the
interplay between the quantum electromagnetic field and molecules.
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